3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl 2-methylbenzoate

• ChemBase编号: 190733
• 分子式: C25H17NO4S
• 平均质量: 427.47178
• 单一同位素质量: 427.08782903
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1)c(c(OC(=O)c1c(C)cccc1)cc2)C
• Canonical SMILES: O=C(c1ccccc1C)Oc1ccc2c(c1C)occ(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H17NO4S/c1-14-7-3-4-8-16(14)25(28)30-20-12-11-17-22(27)18(13-29-23(17)15(20)2)24-26-19-9-5-6-10-21(19)31-24/h3-13H,1-2H3
• InChIKey: ANRHJKCRNJDKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl 2-methylbenzoate
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxochromen-7-yl 2-methylbenzoate

登记号

• PubChem SID: 164246643
• PubChem CID: 1608748

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.5436172
• LogD (pH = 7.4): 6.5436172
• Log P: 6.5436172
• 摩尔折射率: 118.1734 cm^3
• 极化性: 46.25402 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds